(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide

C26H23ClN4OS — CID 108857237

IUPAC(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
SMILESN#C/C(=C/N1CCN(c2cccc(Cl)c2)CC1)C(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C26H23ClN4OS/c27-21-7-6-8-22(17-21)31-15-13-30(14-16-31)19-20(18-28)26(32)29-24-11-4-5-12-25(24)33-23-9-2-1-3-10-23/h1-12,17,19H,13-16H2,(H,29,32)/b20-19-
InChIKeyFAKNTSDYDPXXGG-VXPUYCOJSA-N
MW475.02 g/mol
LogP5.66
Rot. Bonds6

About (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide

(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide (PubChem CID 108857237) has the molecular formula C26H23ClN4OS and a molecular weight of 475.02 g/mol. Its IUPAC name is (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
PubChem CID108857237
Molecular FormulaC26H23ClN4OS
Molecular Weight475.02 g/mol
Exact Mass474.13
IUPAC Name(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
SMILESN#C/C(=C/N1CCN(c2cccc(Cl)c2)CC1)C(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C26H23ClN4OS/c27-21-7-6-8-22(17-21)31-15-13-30(14-16-31)19-20(18-28)26(32)29-24-11-4-5-12-25(24)33-23-9-2-1-3-10-23/h1-12,17,19H,13-16H2,(H,29,32)/b20-19-
InChIKeyFAKNTSDYDPXXGG-VXPUYCOJSA-N
XLogP5.66
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.02
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816694
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827506
ethyl 2-[[(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108827133
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849414
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108825640
N-benzyl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyanoprop-2-enamide
CID 52501912
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815215
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide
CID 108862783
2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-phenylsulfanylphenyl)acetamide
CID 2124469
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108847176
(Z)-2-cyano-N-(4-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108817437
(Z)-2-cyano-3-(N-methylanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857116

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide (CID 108857237) is (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide is N#C/C(=C/N1CCN(c2cccc(Cl)c2)CC1)C(=O)Nc1ccccc1Sc1ccccc1.
What is the InChIKey of (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide?
The InChIKey is FAKNTSDYDPXXGG-VXPUYCOJSA-N. The full InChI is InChI=1S/C26H23ClN4OS/c27-21-7-6-8-22(17-21)31-15-13-30(14-16-31)19-20(18-28)26(32)29-24-11-4-5-12-25(24)33-23-9-2-1-3-10-23/h1-12,17,19H,13-16H2,(H,29,32)/b20-19-.
What are the key properties of (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide?
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide has a molecular weight of 475.02 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 108857237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).